2-(3H-isoindol-1-ylsulfanyl)ethyl 2-bromobenzoate

C17H14BrNO2S — CID 58727148

IUPAC2-(3H-isoindol-1-ylsulfanyl)ethyl 2-bromobenzoate
SMILESO=C(OCCSC1=NCc2ccccc21)c1ccccc1Br
InChIInChI=1S/C17H14BrNO2S/c18-15-8-4-3-7-14(15)17(20)21-9-10-22-16-13-6-2-1-5-12(13)11-19-16/h1-8H,9-11H2
InChIKeyVDFSUHFGSYBNHE-UHFFFAOYSA-N
MW376.28 g/mol
LogP4.30
Rot. Bonds4

About 2-(3H-isoindol-1-ylsulfanyl)ethyl 2-bromobenzoate

2-(3H-isoindol-1-ylsulfanyl)ethyl 2-bromobenzoate (PubChem CID 58727148) has the molecular formula C17H14BrNO2S and a molecular weight of 376.28 g/mol. Its IUPAC name is 2-(3H-isoindol-1-ylsulfanyl)ethyl 2-bromobenzoate.

Molecular Properties

Compound Name2-(3H-isoindol-1-ylsulfanyl)ethyl 2-bromobenzoate
PubChem CID58727148
Molecular FormulaC17H14BrNO2S
Molecular Weight376.28 g/mol
Exact Mass374.99
IUPAC Name2-(3H-isoindol-1-ylsulfanyl)ethyl 2-bromobenzoate
SMILESO=C(OCCSC1=NCc2ccccc21)c1ccccc1Br
InChIInChI=1S/C17H14BrNO2S/c18-15-8-4-3-7-14(15)17(20)21-9-10-22-16-13-6-2-1-5-12(13)11-19-16/h1-8H,9-11H2
InChIKeyVDFSUHFGSYBNHE-UHFFFAOYSA-N
XLogP4.30
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3H-isoindol-1-ylsulfanyl)ethyl 2-fluorobenzoate
CID 58726867
2-(3H-isoindol-1-ylsulfanyl)ethyl benzoate
CID 58726991
2-(3H-isoindol-1-ylsulfanyl)ethyl 3-methylbenzoate
CID 58727071
2-(3H-isoindol-1-ylsulfanyl)ethyl 4-chlorobenzoate
CID 58727223
2-(3H-isoindol-1-ylsulfanyl)ethyl 4-tert-butylbenzoate
CID 58727262
2-(4-Bromophenyl)-6-ethyl-2,6-dihydrothieno[2,3-d][1,3]oxazin-4-one
CID 24869264

Frequently Asked Questions

What is the IUPAC name of 2-(3H-isoindol-1-ylsulfanyl)ethyl 2-bromobenzoate?
The IUPAC name of 2-(3H-isoindol-1-ylsulfanyl)ethyl 2-bromobenzoate (CID 58727148) is 2-(3H-isoindol-1-ylsulfanyl)ethyl 2-bromobenzoate.
What is the SMILES notation for 2-(3H-isoindol-1-ylsulfanyl)ethyl 2-bromobenzoate?
The canonical SMILES for 2-(3H-isoindol-1-ylsulfanyl)ethyl 2-bromobenzoate is O=C(OCCSC1=NCc2ccccc21)c1ccccc1Br.
What is the InChIKey of 2-(3H-isoindol-1-ylsulfanyl)ethyl 2-bromobenzoate?
The InChIKey is VDFSUHFGSYBNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO2S/c18-15-8-4-3-7-14(15)17(20)21-9-10-22-16-13-6-2-1-5-12(13)11-19-16/h1-8H,9-11H2.
What are the key properties of 2-(3H-isoindol-1-ylsulfanyl)ethyl 2-bromobenzoate?
2-(3H-isoindol-1-ylsulfanyl)ethyl 2-bromobenzoate has a molecular weight of 376.28 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-isoindol-1-ylsulfanyl)ethyl 2-bromobenzoate is sourced from PubChem (CID 58727148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).